PC-Compounds ::= { { id { id cid 656556 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48 }, element { s, s, s, o, o, o, o, o, o, o, o, o, o, n, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h }, charge { { aid 11, value -1 } } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 3, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 20, 21, 22, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 26, 26, 26 }, aid2 { 19, 21, 10, 25, 26, 9, 11, 12, 13, 18, 19, 15, 34, 16, 35, 17, 36, 20, 43, 14, 21, 16, 17, 27, 18, 28, 19, 29, 20, 30, 31, 32, 33, 22, 23, 37, 38, 24, 39, 40, 25, 41, 42, 44, 45, 46, 47, 48 }, order { single, single, double, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 2, above 10, top 25, bottom 26, below -1, parity any, type tetrahedral }, tetrahedral { center 15, above 5, top 16, bottom 17, below 27, parity clockwise, type tetrahedral }, tetrahedral { center 16, above 6, top 15, bottom 18, below 28, parity clockwise, type tetrahedral }, tetrahedral { center 17, above 7, top 19, bottom 15, below 29, parity counterclockwise, type tetrahedral }, tetrahedral { center 18, above 4, top 16, bottom 20, below 30, parity clockwise, type tetrahedral }, tetrahedral { center 19, above 1, top 17, bottom 4, below 31, parity counterclockwise, type tetrahedral }, planar { left 14, ltop -1, lbottom 9, right 21, rtop 1, rbottom 22, parity any, type planar } }, coords { { type { threed, computed, units-angstroms }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48 }, conformers { { x { { 5477, 10, -4 }, { -63553, 10, -4 }, { -2065, 10, -4 }, { 15802, 10, -4 }, { 49631, 10, -4 }, { 4797, 10, -3 }, { 35352, 10, -4 }, { 1097, 10, -3 }, { -8805, 10, -4 }, { -64685, 10, -4 }, { -13614, 10, -4 }, { 5283, 10, -4 }, { 6361, 10, -4 }, { 858, 10, -4 }, { 41898, 10, -4 }, { 36975, 10, -4 }, { 30197, 10, -4 }, { 26537, 10, -4 }, { 20001, 10, -4 }, { 20572, 10, -4 }, { -4598, 10, -4 }, { -19507, 10, -4 }, { -25187, 10, -4 }, { -40131, 10, -4 }, { -4583, 10, -3 }, { -65908, 10, -4 }, { 48609, 10, -4 }, { 32783, 10, -4 }, { 25512, 10, -4 }, { 30944, 10, -4 }, { 24418, 10, -4 }, { 15444, 10, -4 }, { 28234, 10, -4 }, { 44005, 10, -4 }, { 51717, 10, -4 }, { 39405, 10, -4 }, { -24672, 10, -4 }, { -21301, 10, -4 }, { -19858, 10, -4 }, { -23502, 10, -4 }, { -45456, 10, -4 }, { -41715, 10, -4 }, { 7268, 10, -4 }, { -44699, 10, -4 }, { -40677, 10, -4 }, { -76266, 10, -4 }, { -59212, 10, -4 }, { -63925, 10, -4 } }, y { { -6505, 10, -4 }, { -16698, 10, -4 }, { 39478, 10, -4 }, { -6842, 10, -4 }, { -28098, 10, -4 }, { -13916, 10, -4 }, { -13869, 10, -4 }, { 463, 10, -3 }, { 26277, 10, -4 }, { -27285, 10, -4 }, { 47692, 10, -4 }, { 34154, 10, -4 }, { 4527, 10, -3 }, { 17068, 10, -4 }, { -16312, 10, -4 }, { -1624, 10, -3 }, { -16308, 10, -4 }, { -524, 10, -3 }, { -5457, 10, -4 }, { -5709, 10, -4 }, { 6694, 10, -4 }, { 445, 10, -3 }, { -3273, 10, -4 }, { -5988, 10, -4 }, { -13325, 10, -4 }, { -24648, 10, -4 }, { -7846, 10, -4 }, { -26056, 10, -4 }, { -26231, 10, -4 }, { 4715, 10, -4 }, { 4478, 10, -4 }, { -15229, 10, -4 }, { -4269, 10, -4 }, { -35817, 10, -4 }, { -5197, 10, -4 }, { -503, 10, -3 }, { 14035, 10, -4 }, { -1134, 10, -4 }, { -12782, 10, -4 }, { 2452, 10, -4 }, { 3498, 10, -4 }, { -11909, 10, -4 }, { 4115, 10, -4 }, { -7236, 10, -4 }, { -22865, 10, -4 }, { -28049, 10, -4 }, { -3323, 10, -3 }, { -17443, 10, -4 } }, z { { 20836, 10, -4 }, { -3349, 10, -4 }, { -1899, 10, -4 }, { -3813, 10, -4 }, { 5811, 10, -4 }, { -19764, 10, -4 }, { 26447, 10, -4 }, { -2829, 10, -3 }, { 5122, 10, -4 }, { 7174, 10, -4 }, { -5496, 10, -4 }, { -13367, 10, -4 }, { 8556, 10, -4 }, { 9316, 10, -4 }, { 3474, 10, -4 }, { -11003, 10, -4 }, { 13363, 10, -4 }, { -13093, 10, -4 }, { 976, 10, -3 }, { -27126, 10, -4 }, { 14841, 10, -4 }, { 16553, 10, -4 }, { 4644, 10, -4 }, { 6395, 10, -4 }, { -5672, 10, -4 }, { -19418, 10, -4 }, { 5348, 10, -4 }, { -1352, 10, -3 }, { 13427, 10, -4 }, { -1162, 10, -3 }, { 11228, 10, -4 }, { -28866, 10, -4 }, { -34802, 10, -4 }, { 3995, 10, -4 }, { -17641, 10, -4 }, { 26486, 10, -4 }, { 17726, 10, -4 }, { 25822, 10, -4 }, { 3414, 10, -4 }, { -4564, 10, -4 }, { 7831, 10, -4 }, { 15496, 10, -4 }, { -37267, 10, -4 }, { -14702, 10, -4 }, { -72, 10, -2 }, { -20131, 10, -4 }, { -20364, 10, -4 }, { -27388, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "000A04AC00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 475374, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 81299, 10, -3 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10721379 63 18196103359308553481", "12788726 201 18045235850903326585", "13583140 156 17627209179982118282", "14004458 79 18265895757213197833", "14251757 17 15213030353221173255", "14863182 85 16845015739860443967", "1813 80 18343301479093162355", "19026451 147 18337120063096943110", "20388580 30 18270965751710714795", "20626108 58 18201445795986509349", "20775438 99 17831005094572800779", "21344244 181 17189825550112087757", "221357 26 15864063248396471135", "23557571 272 17912356533676401512", "23598288 3 17827376379239780649", "24941158 1 17829299700413272957", "2838139 119 13984657075283315691", "4017518 198 17624421175151151464", "6786 2 17180252617311294228", "7164475 11 18117278051825659122", "7471813 234 18187655669558620348" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 48294, 10, -2 }, { 122, 10, -1 }, { 487, 10, -2 }, { 251, 10, -2 }, { 2142, 10, -2 }, { 922, 10, -2 }, { 85, 10, -2 }, { -1797, 10, -2 }, { 327, 10, -2 }, { 28, 10, -2 }, { 71, 10, -2 }, { -187, 10, -2 }, { -82, 10, -2 }, { -11, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 91649, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2985, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 7, 47, 164, 32, 106, 92, 148, 71, 89, 80, 33, 53, 150, 170, 111, 67, 86, 108, 120, 158, 156, 124, 144, 24, 154, 162, 22, 159, 20, 131, 166, 161, 10, 41, 163, 55, 3, 93, 56, 130, 52, 142, 69, 133, 76, 104, 136, 78, 59, 117, 94, 138, 102, 134, 70, 91, 122, 109, 60, 68, 103, 135, 90, 49, 155, 6, 167, 57, 140, 112, 79, 45, 44, 151, 64, 123, 160, 16, 149, 169, 105, 17, 38, 50, 4, 119, 84, 77, 171, 48, 128, 110, 39, 11, 62, 99, 165, 139, 15, 28, 146, 126, 54, 88, 18, 31, 137, 127, 73, 129, 75, 42, 58, 95, 125, 118, 40, 30, 114, 65, 9, 26, 153, 96, 85, 36, 46, 27, 145, 5, 168, 13, 121, 116, 34, 100, 87, 152, 63, 157, 147, 72, 51, 81, 37, 172, 19, 83, 8, 113, 97, 12, 61, 74, 132, 66, 101, 25, 143, 2, 82, 107, 43, 98, 141, 14, 29, 115, 23, 35, 21 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "28", "1 -0.37", "10 -0.5", "11 -0.82", "12 -0.82", "13 -0.82", "14 -0.51", "15 0.28", "16 0.28", "17 0.28", "18 0.28", "19 0.51", "2 0.11", "20 0.28", "21 0.53", "22 0.06", "25 0.19", "26 0.19", "3 1.63", "34 0.4", "35 0.4", "36 0.4", "4 -0.56", "43 0.4", "5 -0.68", "6 -0.68", "7 -0.68", "8 -0.68", "9 -0.12" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 112, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "16", "1 10 acceptor", "1 11 acceptor", "1 12 acceptor", "1 13 acceptor", "1 14 acceptor", "1 4 acceptor", "1 5 acceptor", "1 5 donor", "1 6 acceptor", "1 6 donor", "1 7 acceptor", "1 7 donor", "1 8 acceptor", "1 8 donor", "4 3 11 12 13 anion", "6 4 15 16 17 18 19 rings" } } }, count { heavy-atom 26, atom-chiral 6, atom-chiral-def 5, atom-chiral-undef 1, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 1 } } }